ACCESSION: MSBNK-BAFG-CSL2311108472
RECORD_TITLE: 3-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222
CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 27653-69-6
CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.021 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1295
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0fb9-9600000000-3da03b2d1b8f0bf490b5
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  41.0399 1.3 64
  43.0424 3.9 192
  52.027 4.5 222
  53.0107 0.5 24
  53.021 0.9 44
  53.0387 0.6 29
  54.0431 8 395
  55.0315 0.6 29
  55.0465 0.5 24
  65.0451 6.7 331
  66.0377 0.7 34
  66.0509 0.6 29
  67.0358 1 49
  67.0486 1.5 74
  67.0603 0.7 34
  68.0313 0.8 39
  68.0427 1.9 93
  69.002 0.4 19
  69.0522 1.4 69
  70.0548 0.8 39
  74.0213 1.2 59
  75.0273 4.8 237
  76.0219 1.2 59
  76.0367 1 49
  77.0437 20.2 999
  78.0388 5.6 276
  79.0363 3.4 168
  79.0463 1.3 64
  79.0553 1.2 59
  80.017 0.6 29
  80.0549 3 148
  81.0489 8.5 420
  83.0526 1.1 54
  87.0253 0.5 24
  88.0214 1.1 54
  89.0418 7.3 361
  90.0377 2.6 128
  91.044 0.7 34
  91.0573 3.3 163
  92.0518 3 148
  93.0481 1.6 79
  93.0585 1.4 69
  94.0428 0.5 24
  94.0551 3.9 192
  94.0685 1.5 74
  96.0586 1 49
  99.0255 0.7 34
  100.021 0.5 24
  101.0394 3.2 158
  102.0354 6.1 301
  103.0327 2.8 138
  103.0541 0.9 44
  104.0502 6.9 341
  105.0465 6 296
  106.0528 2.6 128
  107.0468 0.6 29
  107.0587 0.9 44
  108.0573 0.5 24
  109.0521 1.8 89
  110.0575 0.8 39
  114.0354 2.5 123
  115.0424 0.8 39
  116.051 4.3 212
  117.0452 1.4 69
  117.0565 1.8 89
  118.0557 3.8 187
  119.0614 2 98
  120.0567 4.5 222
  121.0273 0.6 29
  123.0664 1.3 64
  126.0333 0.7 34
  127.0432 0.5 24
  128.0515 2.1 103
  129.0458 3.1 153
  130.0409 1.9 93
  131.0558 0.6 29
  131.0631 1 49
  132.0523 1.1 54
  133.0603 0.8 39
  134.0613 0.6 29
  135.0637 0.5 24
  140.0407 0.5 24
  141.0443 1.1 54
  142.0507 1.2 59
  143.0499 0.7 34
  143.0644 0.4 19
  144.0566 2.2 108
  145.0747 0.6 29
  146.0734 0.4 19
  147.0661 6.2 306
  148.075 1.3 64
  149.0277 0.5 24
  153.0455 0.8 39
  156.0498 1 49
  159.0686 0.5 24
  160.0478 0.4 19
  161.0848 1.2 59
  185.0833 0.4 19
//
